1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide

C15H16N6OS — CID 100775301

IUPAC1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H16N6OS/c22-14(16-6-7-23-15-17-11-18-20-15)13-8-19-21(10-13)9-12-4-2-1-3-5-12/h1-5,8,10-11H,6-7,9H2,(H,16,22)(H,17,18,20)
InChIKeyMAMQMLDKKYLTPB-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.57
Rot. Bonds7

About 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide

1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide (PubChem CID 100775301) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide
PubChem CID100775301
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H16N6OS/c22-14(16-6-7-23-15-17-11-18-20-15)13-8-19-21(10-13)9-12-4-2-1-3-5-12/h1-5,8,10-11H,6-7,9H2,(H,16,22)(H,17,18,20)
InChIKeyMAMQMLDKKYLTPB-UHFFFAOYSA-N
XLogP1.57
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-(2-benzylsulfanylethyl)pyrazole-4-carboxamide
CID 9470407
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 74242868
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]pyrazole-4-carboxamide
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1-benzylpyrazole-4-carbohydrazide
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7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
CID 71943614
1-benzyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 18157170
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
1-ethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 131943513
1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide (CID 100775301) is 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide is O=C(NCCSc1ncn[nH]1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is MAMQMLDKKYLTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c22-14(16-6-7-23-15-17-11-18-20-15)13-8-19-21(10-13)9-12-4-2-1-3-5-12/h1-5,8,10-11H,6-7,9H2,(H,16,22)(H,17,18,20).
What are the key properties of 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide?
1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 328.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 100775301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).